conform_analysis

conform_analysis - Conformational Analysis: The...

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Conformational Analysis: The Fundamentals conformational analysis: study of the energetics of different conformations conformations: structures related by bond rotations; usually interconvertible at RT conformer: conformation at potential energy minima Newman Projectio H H H H H H ns H back carbon (circle) H H H H front carbon (point) H q =d ihedral ang le Barrier to Rotation: torsional energy; energy required to twist a bond into a specific conformation; Barrier to Rotation = E rel (highest energy conformer) E rel (lowest
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H H H H H H H H H H H H q E rel l/mol q E rel l/ l H/ Me H H H H H H H Me H H H q E rel / q E rel l/ l P r o p a n e H/ / / E t h a n e i l i j lizi l s CH s * CH l i li H H H H H H H 2 C CH 2 H H H H H H H H s CH CH H H H s CH CH H H H i i i li l i l l i i li staggered =60° = 0 kca eclipsed =0° =3.0 kca mo H-eclipsing = 1.0 kcal/mol staggered =60° = 0 kcal mol eclipsed =0° =1 .4 kca mo Me-eclipsing = 1.4 kcal/mol Barrier to Rotation =
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conform_analysis - Conformational Analysis: The...

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